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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-957.760033
Energy at 298.15K
HF Energy	-957.356420
Nuclear repulsion energy	125.439328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3127	0.00
2	A₁	776	733	10.21
3	A₁	320	302	0.59
4	B₁	391i	369i	54.23
5	B₂	1303	1230	59.17
6	B₂	967	913	122.25

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.752
Cl3	1.480	-0.170
Cl4	-1.480	-0.170

	C1	H2	Cl3	Cl4
C1		1.0803	1.7024	1.7024
H2	1.0803		2.4257	2.4257
Cl3	1.7024	2.4257		2.9596
Cl4	1.7024	2.4257	2.9596

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-957.760881
Energy at 298.15K	-957.761719
HF Energy	-957.357869
Nuclear repulsion energy	125.343558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3094	2.10
2	A'	783	739	15.44
3	A'	513	484	26.10
4	A'	314	296	0.77
5	A"	1308	1236	50.26
6	A"	940	888	144.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.471	1.664	0.000
Cl3	0.012	-0.171	1.475
Cl4	0.012	-0.171	-1.475

	C1	H2	Cl3	Cl4
C1		1.0832	1.7108	1.7108
H2	1.0832		2.4040	2.4040
Cl3	1.7108	2.4040		2.9508
Cl4	1.7108	2.4040	2.9508

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.631		Cl3	C1	Cl4	120.738
Cl4	C1	H2	119.631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.941		Cl3	C1	Cl4	119.182
Cl4	C1	H2	116.941

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)